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3.26 First of all, open the Molecular Definition Utility; it may be found in either of Metallic Crystal Structures and Crystallography or Ceramic Crystal Structures modules. In the Step 1 window, it is necessary to define the atom type, a color for the spheres (atoms), and specify an atom size. Let us enter Sn as the name of the atom type (since Sn the symbol for tin). Next it is necessary to choose a color from the selections that appear in the pull-down menufor example, LtBlue (light blue). In the Atom Size window, it is necessary to enter an atom size. In the instructions for this step, it is suggested that the atom diameter in nanometers be used. From the table found inside the front cover of the textbook, the atomic radius for tin is 0.151 nm, and, therefore, the atomic diameter is twice this value (i.e., 0.302 nm); therefore, we enter the value 0.302. Now click on the Register button, followed by clicking on the Go to Step 2 button. In the Step 2 window we specify positions for all of the atoms within the unit cell; their point coordinates are specified in the problem statement. Now we must enter a name in the box provided for each of the atoms in the unit cell. For example, let us name the first atom Sn1. Its point coordinates are 000, and, therefore, we enter a 0 (zero) in each of the x, y, and z atom position boxes. Next, in the Atom Type pull-down menu we select Sn, our only choice, and the name we specified in Step 1. For the next atom, which has point coordinates of 100, let us name it Sn2; since it is located a distance of a units along the x-axis the value of 0.583 is entered in the x atom position box (since this is the value of a given in the problem statement); zeros are entered in each of the y and z position boxes. We next click on the Register button. This same procedure is repeated for all 13 of the point coordinates specified in the problem statement. For the atom having point coordinates of 111 respective values of 0.583, 0.583, and 0.318 are entered in the x, y, and z atom position boxes, since the unit cell edge length along the y and z axes are a (0.583) and c (0.318 nm), respectively. For fractional point coordinates, the appropriate a or c value is multiplied by the fraction. For example, the second point coordinate set in the right-hand column,
3 (0.318) = 0.2385, respectively. The x, y, and z atom position entries for all 13 sets of point coordinates are as 4 1 3 1 0 , the x, y, and z atom positions are (0.583) = 0.2915, 0, and 2 4 2

follows: 0, 0, and 0 0.583, 0, and 0 0.583, 0.583, and 0 0, 0.583, and 0 0, 0, and 0.318 0.583, 0, and 0.318 0.583, 0.583, and 0.318 In Step 3, we may specify which atoms are to be represented as being bonded to one another, and which type of bond(s) to use (single solid, single dashed, double, and triple are possibilities), or we may elect to not 0, 0.583, and 0.318 0.2915, 0, and 0.2385 0.2915, 0.583, and 0.2385 0.583, 0.2915, and 0.0795 0, 0.2915, 0.0795 0.2915, 0.2915, and 0.159

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